[CP2K-user] [CP2K:16994] Re: Metadynamics using cp2k with CNs as CV

[Marcella Iannuzzi]

Dear Meili

This is the value calculated from the definition of COLVAR in the input and 
from the coordinates.
Have you check the structure, apparently the defined CN is at the beginning 
larger than two, but it quickly goes to zero (in less than 0.5 ps)
and there it remains. You should be able to identify the corresponding 
structural change.
Have you monitored the dynamics of the CN? 
I cannot judge whether  this is the correct behaviour or whether the CN is 
correctly defined. 
For sure it is not optimal to run MTD with only one CV. Moreover hills are 
spawned every 7.5 fs and the height of the hill is 1.36 eV, which is a lot. 
Probably something went wrong in the sampling. 

Regards
Marcella
 

On Monday, May 16, 2022 at 7:35:11 PM UTC+2 meilil... at gmail.com wrote:

> Dear all,
>
> I am a newer, I learn to use cp2k to run metadynamics with one CV (Si atom 
> coordinated with bridge-Oxygen), When I analyzed the FES, I don't 
> understand the phenomenon that CN is 0 (showed in fig. 1, and second list 
> in fes_2.5ps.dat), it is not consistent with my structures (3 Si-O(bridge 
> Oxygen)). And the attached are my input file and fes_2.5ps.dat (obtained 
> from graph.popt -ndim 1 -ndw 1 -file Meta_CV_5000.restart -cp2k). Could 
> someone give me any suggestions ?
> Thanks a lot.
>
> Best,
> Meili
>
>
>
>
>
>

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